Microstates

Showing 7201 through 7300 of 7698
Rank Microstate SMILES ΔG / kcal M-1
7201 ALF-EVA-ced740bd-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4)F −5.5 ± 0.2
7202 EN300-181492_2_1_1 molecule C=C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −5.5 ± 0.2
7203 LON-WEI-4d77710c-55_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccc4c(c3)OCO4 −5.5 ± 0.5
7204 MAT-POS-2492181e-1_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −5.5 ± 0.5
7205 EN300-805037_2_1_1 molecule Cn1c2cc(c(=O)[nH]c2cn1)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.5 ± 0.4
7206 LON-WEI-4d77710c-23_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccc(c3)C(F)(F)F −5.5 ± 0.4
7207 MAT-POS-8e4737f4-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3Cc4cc(ccc4OC3)Cl −5.5 ± 0.3
7208 EN300-255791_2_1_1 molecule C[NH+](C)CCn1ccc(n1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.5 ± 0.3
7209 LON-WEI-4d77710c-42_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@@H]3CCCc4c3cccc4 −5.5 ± 0.5
7210 MAK-UNK-8be7dca9-6_2_1 molecule c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] −5.5 ± 0.3
7211 JOH-UNI-3fc3434e-13_1 molecule CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.5 ± 0.4
7212 RAL-THA-8416115c-10_1 molecule CNC(=O)CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.5 ± 0.4
7213 MAT-POS-f9802937-2_2 molecule CN1c2ccc(cc2[C@](CC1=O)(C(=O)Nc3cncc4c3cccc4)O)Cl −5.5 ± 0.3
7214 MAK-UNK-c749d764-33_7 molecule CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F −5.5 ± 0.5
7215 ALP-POS-5bb456a5-2_7 molecule C[C@@H]1C[N@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.5 ± 0.7
7216 LON-WEI-4d77710c-13_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC[C@@H]3CCCO3 −5.5 ± 0.6
7217 EN300-300217_2_2_1 molecule C/C=C/[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −5.5 ± 0.2
7218 DAR-DIA-9e4459de-15_15 molecule c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −5.5 ± 0.7
7219 JOH-UNI-6fede743-4_1 molecule c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl −5.5 ± 0.2
7220 JOH-UNI-f51e3bbc-1_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −5.5 ± 0.2
7221 DAR-DIA-56cf811e-3_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N −5.5 ± 0.4
7222 DAR-DIA-0d514e7d-32_24 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@@H]5[C@H]3C=C(C=C5)Cl −5.4 ± 0.2
7223 EN300-64536_2_1_1 molecule COCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.4 ± 0.1
7224 LON-WEI-4d77710c-21_1 molecule Cc1cccnc1NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −5.4 ± 0.6
7225 ALP-UNI-0676e700-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCNC(=O)[C@@H]5CCCO5 −5.4 ± 0.2
7226 LON-WEI-5e7d1b3e-52_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −5.4 ± 0.5
7227 NAU-LAT-0543f7f2-10_1 molecule CC(=O)NCCOc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −5.4 ± 0.6
7228 EN300-59285_2_1_1 molecule CC(C)(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −5.4 ± 0.1
7229 VLA-UNK-f702bf1c-4_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@@H]6CC(=O)NC6 −5.4 ± 0.3
7230 EDG-MED-90036822-75_1 molecule C[N@@H+]1C[C@@H](C[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −5.4 ± 0.3
7231 LON-WEI-5e7d1b3e-28_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC −5.4 ± 0.5
7232 MAK-UNK-c749d764-18_2 molecule CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F −5.4 ± 0.4
7233 EN300-141628_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccnc(c5)S(=O)(=O)N −5.4 ± 0.2
7234 MAT-POS-b5746674-38_1 molecule CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C −5.4 ± 0.5
7235 MAK-UNK-c749d764-3_6 molecule CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@H]4CCC[C@@H]([C@H]4O)C(F)F −5.4 ± 0.6
7236 MAK-UNK-8be7dca9-1_2 molecule c1cc2c(cc1CN3CC[NH2+]CC3)cncc2NC(=O)[C@H]4CCOc5c4cc(cc5)Cl −5.4 ± 0.3
7237 MAT-POS-9ff17035-1_2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CCC(=O)N4 −5.38 ± 0.10
7238 ALP-UNI-44c99a80-4_1 molecule c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl −5.4 ± 0.4
7239 RAL-THA-8416115c-1_1 molecule c1ccc(cc1)CN2CC[C@@H](c3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.4 ± 0.3
7240 ALP-POS-477dc5b7-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CC5 −5.37 ± 0.10
7241 ED_-GRI-5b13fbe2-23_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@H+]5CCn6c(c(cn6)C[NH3+])C5 −5.4 ± 0.4
7242 ALP-UNI-0676e700-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cccc(c5)OCC(=O)N −5.4 ± 0.2
7243 KAD-UNI-80f122c8-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6CS(=O)(=O)C[C@@H]6C5 −5.3 ± 0.5
7244 EDG-MED-ba1ac7b9-26_3 molecule C[C@@H]1C[N@@H+]([C@H](CN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C)CCO −5.3 ± 0.9
7245 EN300-260418_3_1_2 molecule C[N@@H+]1[C@H](N[C@@H]([NH2+]1)C2CC2)CC(=O)NCC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.3 ± 0.8
7246 EN300-169955_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5[C@@H](CC(=O)N5)C(F)(F)F −5.3 ± 0.2
7247 DAR-DIA-0d514e7d-32_28 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl −5.3 ± 0.3
7248 MAT-POS-9ff17035-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CCC(=O)N4 −5.32 ± 0.10
7249 RAL-THA-8416115c-7_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)CC(=O)[O-] −5.3 ± 0.3
7250 LON-WEI-5e7d1b3e-50_2 molecule CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −5.3 ± 0.8
7251 EN300-174668_2_2_1 molecule CO[C@]1(CCOC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.2
7252 MAK-UNK-c749d764-33_3 molecule CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −5.3 ± 0.4
7253 ALP-UNI-0676e700-28_1 molecule Cn1cc(c(=O)n(c1=O)C)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.4
7254 BEN-BAS-5c03e89e-2_1 molecule CC(C)([C@@H]1C=Nc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O −5.3 ± 0.2
7255 MAT-POS-2492181e-11_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCOCC3 −5.3 ± 0.5
7256 EN300-89418_2_1_1 molecule C[C@@](CO)(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −5.3 ± 0.2
7257 KAD-UNI-80f122c8-3_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6CS(=O)(=O)C[C@@H]6C5 −5.3 ± 0.5
7258 JOH-UNI-a38a7bdd-5_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F −5.3 ± 0.4
7259 MAT-POS-2492181e-5_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 −5.3 ± 0.4
7260 MAK-UNK-c749d764-22_4 molecule C[C@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.8
7261 LON-WEI-5e7d1b3e-55_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccc4c(c3)OCO4 −5.3 ± 0.6
7262 JAN-GHE-f375bf5b-1_2 molecule CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@H]2CCNC2=O)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.5
7263 MAK-UNK-c749d764-5_4 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F −5.2 ± 0.5
7264 MIC-UNK-67d4a29a-2_1 molecule CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl −5.2 ± 0.3
7265 LON-WEI-5e7d1b3e-33_2 molecule C[C@H]1c2cc(c(cc2CCN1C(=O)Nc3cn(c(=O)c4c3cccc4)C)OC)OC −5.2 ± 0.4
7266 MAK-UNK-c749d764-10_3 molecule CSN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −5.2 ± 0.4
7267 EN300-22880_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCC[C@H](C5)C(=O)N −5.2 ± 0.2
7268 LON-WEI-4d77710c-18_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(cc3OC)OC −5.2 ± 0.5
7269 EN300-305567_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc[n+]6c(c5)nn[n-]6 −5.2 ± 0.2
7270 JOH-UNI-f51e3bbc-2_2 molecule COc1c2ccccc2c(cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.2 ± 0.3
7271 LON-WEI-4d77710c-4_1 molecule Cc1ccc(c(c1)Br)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −5.2 ± 0.4
7272 MAK-UNK-c749d764-15_2 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 −5.2 ± 0.7
7273 EDG-MED-ba1ac7b9-21_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H]5Cn6ccnc6 −5.2 ± 0.5
7274 LON-WEI-4d77710c-17_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −5.2 ± 0.6
7275 RAL-THA-1d44ff04-9_1 molecule CS(=O)(=O)NCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −5.2 ± 0.4
7276 ALP-POS-5bb456a5-1_12 molecule C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.2 ± 0.3
7277 EN300-746187_1_2_2 molecule C[C@@H]1[NH2+][N@@H+]2C[C@H](CC[C@H]2N1)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.2 ± 0.6
7278 MAK-UNK-ffc90da7-7_2 molecule CC(C)OC[C@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C −5.2 ± 0.6
7279 LON-WEI-5e7d1b3e-50_1 molecule CCCC[N@@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −5.2 ± 0.6
7280 VLA-UCB-1dbca3b4-12_2 molecule c1ccc2c(c1)cncc2n3c(c(n(c3=O)CC4CCCCC4)c5cccc(c5)Cl)[O-] −5.2 ± 0.3
7281 MAK-UNK-c749d764-5_7 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F −5.2 ± 0.5
7282 EN300-123205_2_1_1 molecule CNS(=O)(=O)CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.2
7283 DAR-DIA-9e4459de-11_15 molecule c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −5.1 ± 0.7
7284 LON-WEI-4d77710c-1_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC −5.1 ± 0.5
7285 MIC-UNK-91acba05-2_1 molecule CN1C[C@@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.2
7286 MIC-UNK-cdc2493e-11_1 molecule C[NH+](C)C1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.5
7287 ALP-POS-966f8da6-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 −5.1 ± 0.5
7288 ALP-UNI-0676e700-24_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5[C@H](CC(=O)N5)C(F)(F)F −5.1 ± 0.2
7289 MAK-UNK-919546f0-2_1 molecule c1ccc(cc1)[C@@H](C(=O)Nc2cncc3c2cccc3)[NH3+] −5.1 ± 0.4
7290 LON-WEI-4d77710c-40_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCC3=CCCCC3 −5.1 ± 0.6
7291 EN300-1987964_2_1_1 molecule CS(=O)(=O)C[C@@H]1CC(=NO1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.1 ± 0.2
7292 MAK-UNK-ffc90da7-4_7 molecule C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.5
7293 ED_-GRI-5b13fbe2-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCN5CC[NH+](CC5)CC(=O)N −5.1 ± 0.3
7294 LON-WEI-5e7d1b3e-38_2 molecule CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 −5.1 ± 0.6
7295 MAK-UNK-c749d764-22_5 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.6
7296 ALP-POS-2da19ca7-7_4 molecule C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.1 ± 0.4
7297 MAK-UNK-c749d764-5_2 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F −5.1 ± 0.5
7298 KAD-UNI-80f122c8-4_1 molecule CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.1 ± 0.4
7299 LON-WEI-5e7d1b3e-48_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3cc(ccc3OC)OC −5.1 ± 0.7
7300 LON-WEI-5e7d1b3e-17_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −5.1 ± 0.5
Last updated 2021-02-17T18:02:40.003401+00:00
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